3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one

C23H17ClO3 — CID 154229853

IUPAC3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one
SMILESO=c1oc2c(Cc3ccccc3)cc(Cl)cc2c(O)c1Cc1ccccc1
InChIInChI=1S/C23H17ClO3/c24-18-13-17(11-15-7-3-1-4-8-15)22-19(14-18)21(25)20(23(26)27-22)12-16-9-5-2-6-10-16/h1-10,13-14,25H,11-12H2
InChIKeyPNKUXTBURQJLJF-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.33
Rot. Bonds4

About 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one

3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one (PubChem CID 154229853) has the molecular formula C23H17ClO3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one
PubChem CID154229853
Molecular FormulaC23H17ClO3
Molecular Weight376.84 g/mol
Exact Mass376.09
IUPAC Name3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one
SMILESO=c1oc2c(Cc3ccccc3)cc(Cl)cc2c(O)c1Cc1ccccc1
InChIInChI=1S/C23H17ClO3/c24-18-13-17(11-15-7-3-1-4-8-15)22-19(14-18)21(25)20(23(26)27-22)12-16-9-5-2-6-10-16/h1-10,13-14,25H,11-12H2
InChIKeyPNKUXTBURQJLJF-UHFFFAOYSA-N
XLogP5.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one?
The IUPAC name of 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one (CID 154229853) is 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one.
What is the SMILES notation for 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one?
The canonical SMILES for 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one is O=c1oc2c(Cc3ccccc3)cc(Cl)cc2c(O)c1Cc1ccccc1.
What is the InChIKey of 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one?
The InChIKey is PNKUXTBURQJLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO3/c24-18-13-17(11-15-7-3-1-4-8-15)22-19(14-18)21(25)20(23(26)27-22)12-16-9-5-2-6-10-16/h1-10,13-14,25H,11-12H2.
What are the key properties of 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one?
3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one has a molecular weight of 376.84 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibenzyl-6-chloro-4-hydroxychromen-2-one is sourced from PubChem (CID 154229853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).